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NCID-ZINC04876887

 MMsINC code: MMs02411097
Type: Neutral
Formula: C19H23N5O5
SMILES:   O=C1NC(=NC=C1NCCN(C(=O)C)c1ccc(cc1)C(OCC)=O)NC(=O)C
InChI:   InChI=1/C19H23N5O5/c1-4-29-18(28)14-5-7-15(8-6-14)24(13(3)26)10-9-20-16-11-21-19(22-12(2)25)23-17(16)27/h5-8,11,20H,4,9-10H2,1-3H3,(H2,21,22,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.423 g/mol  logS: -3.34172  SlogP: 0.2691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734757  Sterimol/B1: 2.45329  Sterimol/B2: 3.82276  Sterimol/B3: 5.00585
  Sterimol/B4: 9.92519  Sterimol/L: 19.7488 
 
 Surface and Volume Properties
  Accessible surface: 707.236  Positive charged surface: 464.596  Negative charged surface: 242.639  Volume: 370
  Hydrophobic surface: 454.199  Hydrophilic surface: 253.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.